(2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide

C122H134Cl6F2N14O7 — CID 159003407

IUPAC(2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide
SMILESCC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(-c3cccc(CO)n3)cc1)n2CC12CC3CC(CC(C3)C1)C2.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)Cc4ccc(Cl)c(Cl)c4)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)Cc4ccc(Cl)c(Cl)c4)ccc3n2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C43H53Cl2N5O2.C41H42Cl2N4O2.C38H39Cl2F2N5O3/c1-4-14-49(15-5-2)34-10-7-32(8-11-34)41-47-39-22-33(9-13-40(39)50(41)26-43-23-29-17-30(24-43)19-31(18-29)25-43)38(16-27(3)51)48-42(52)37(46)21-28-6-12-35(44)36(45)20-28;1-25(49)13-37(44-22-26-5-11-34(42)35(43)17-26)32-10-12-39-38(18-32)46-40(31-8-6-30(7-9-31)36-4-2-3-33(23-48)45-36)47(39)24-41-19-27-14-28(20-41)16-29(15-27)21-41;1-3-14-46(15-16-48)28-9-6-26(7-10-28)37-44-35-21-27(8-13-36(35)47(37)22-25-5-12-31(41)32(42)19-25)34(17-23(2)49)45-38(50)33(43)20-24-4-11-29(39)30(40)18-24/h6-13,20,22,29-31,37-38H,4-5,14-19,21,23-26,46H2,1-3H3,(H,48,52);2-12,17-18,27-29,37,44,48H,13-16,19-24H2,1H3;4-13,18-19,21,33-34,48H,3,14-17,20,22,43H2,1-2H3,(H,45,50)/t29?,30?,31?,37-,38?,43?;;33-,34?/m0.0/s1
InChIKeyJRPVABXRKJESIA-ZVTDSDGUSA-N
MW2159.22 g/mol
LogP26.40
Rot. Bonds41

About (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide

(2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide (PubChem CID 159003407) has the molecular formula C122H134Cl6F2N14O7 and a molecular weight of 2159.22 g/mol. Its IUPAC name is (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide
PubChem CID159003407
Molecular FormulaC122H134Cl6F2N14O7
Molecular Weight2159.22 g/mol
Exact Mass2154.87
IUPAC Name(2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide
SMILESCC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(-c3cccc(CO)n3)cc1)n2CC12CC3CC(CC(C3)C1)C2.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)Cc4ccc(Cl)c(Cl)c4)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)Cc4ccc(Cl)c(Cl)c4)ccc3n2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C43H53Cl2N5O2.C41H42Cl2N4O2.C38H39Cl2F2N5O3/c1-4-14-49(15-5-2)34-10-7-32(8-11-34)41-47-39-22-33(9-13-40(39)50(41)26-43-23-29-17-30(24-43)19-31(18-29)25-43)38(16-27(3)51)48-42(52)37(46)21-28-6-12-35(44)36(45)20-28;1-25(49)13-37(44-22-26-5-11-34(42)35(43)17-26)32-10-12-39-38(18-32)46-40(31-8-6-30(7-9-31)36-4-2-3-33(23-48)45-36)47(39)24-41-19-27-14-28(20-41)16-29(15-27)21-41;1-3-14-46(15-16-48)28-9-6-26(7-10-28)37-44-35-21-27(8-13-36(35)47(37)22-25-5-12-31(41)32(42)19-25)34(17-23(2)49)45-38(50)33(43)20-24-4-11-29(39)30(40)18-24/h6-13,20,22,29-31,37-38H,4-5,14-19,21,23-26,46H2,1-3H3,(H,48,52);2-12,17-18,27-29,37,44,48H,13-16,19-24H2,1H3;4-13,18-19,21,33-34,48H,3,14-17,20,22,43H2,1-2H3,(H,45,50)/t29?,30?,31?,37-,38?,43?;;33-,34?/m0.0/s1
InChIKeyJRPVABXRKJESIA-ZVTDSDGUSA-N
XLogP26.40
TPSA286.77 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002159.22
LogP ≤ 526.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide?
The IUPAC name of (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide (CID 159003407) is (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide.
What is the SMILES notation for (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide?
The canonical SMILES for (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide is CC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(-c3cccc(CO)n3)cc1)n2CC12CC3CC(CC(C3)C1)C2.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)Cc4ccc(Cl)c(Cl)c4)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)Cc4ccc(Cl)c(Cl)c4)ccc3n2Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide?
The InChIKey is JRPVABXRKJESIA-ZVTDSDGUSA-N. The full InChI is InChI=1S/C43H53Cl2N5O2.C41H42Cl2N4O2.C38H39Cl2F2N5O3/c1-4-14-49(15-5-2)34-10-7-32(8-11-34)41-47-39-22-33(9-13-40(39)50(41)26-43-23-29-17-30(24-43)19-31(18-29)25-43)38(16-27(3)51)48-42(52)37(46)21-28-6-12-35(44)36(45)20-28;1-25(49)13-37(44-22-26-5-11-34(42)35(43)17-26)32-10-12-39-38(18-32)46-40(31-8-6-30(7-9-31)36-4-2-3-33(23-48)45-36)47(39)24-41-19-27-14-28(20-41)16-29(15-27)21-41;1-3-14-46(15-16-48)28-9-6-26(7-10-28)37-44-35-21-27(8-13-36(35)47(37)22-25-5-12-31(41)32(42)19-25)34(17-23(2)49)45-38(50)33(43)20-24-4-11-29(39)30(40)18-24/h6-13,20,22,29-31,37-38H,4-5,14-19,21,23-26,46H2,1-3H3,(H,48,52);2-12,17-18,27-29,37,44,48H,13-16,19-24H2,1H3;4-13,18-19,21,33-34,48H,3,14-17,20,22,43H2,1-2H3,(H,45,50)/t29?,30?,31?,37-,38?,43?;;33-,34?/m0.0/s1.
What are the key properties of (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide?
(2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide has a molecular weight of 2159.22 g/mol, XLogP of 26.40, 41 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[1-(1-adamantylmethyl)-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-2-amino-3-(3,4-dichlorophenyl)propanamide;4-[1-(1-adamantylmethyl)-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]benzimidazol-5-yl]-4-[(3,4-dichlorophenyl)methylamino]butan-2-one;(2S)-2-amino-3-(3,4-dichlorophenyl)-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-3-oxobutyl]propanamide is sourced from PubChem (CID 159003407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).